2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

C15H12F6N4O4 — CID 19518115

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12F6N4O4/c16-12(17)6-29-9-2-7(1-8(3-9)25(27)28)22-13(26)5-24-11(15(20)21)4-10(23-24)14(18)19/h1-4,12,14-15H,5-6H2,(H,22,26)
InChIKeyMUKQMTSVWKIKTJ-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.95
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (PubChem CID 19518115) has the molecular formula C15H12F6N4O4 and a molecular weight of 426.27 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
PubChem CID19518115
Molecular FormulaC15H12F6N4O4
Molecular Weight426.27 g/mol
Exact Mass426.08
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12F6N4O4/c16-12(17)6-29-9-2-7(1-8(3-9)25(27)28)22-13(26)5-24-11(15(20)21)4-10(23-24)14(18)19/h1-4,12,14-15H,5-6H2,(H,22,26)
InChIKeyMUKQMTSVWKIKTJ-UHFFFAOYSA-N
XLogP3.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539444
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19519455
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19516624
1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (CID 19518115) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The InChIKey is MUKQMTSVWKIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O4/c16-12(17)6-29-9-2-7(1-8(3-9)25(27)28)22-13(26)5-24-11(15(20)21)4-10(23-24)14(18)19/h1-4,12,14-15H,5-6H2,(H,22,26).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide has a molecular weight of 426.27 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19518115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).